ChemFOnt: Showing chemical card for 2-(4-Chlorophenoxy)propionic acid (CFc000224467)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:59 UTC

Chemfont ID

CFc000224467

Molecule Identification

Common Name

2-(4-Chlorophenoxy)propionic acid

Definition

2-(4-chlorophenoxy)propanoic acid, also known as CPP, belongs to the class of organic compounds known as 2-phenoxypropionic acids. These are aromatic compounds hat contain a phenol ether attached to the C2-atom of a phenylpropionic acid. Based on a literature review a small amount of articles have been published on 2-(4-chlorophenoxy)propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(p-Chlorophenoxy)propionic acid	Kegg
CPP	Kegg
2-(p-Chlorophenoxy)propionate	Generator
2-(4-Chlorophenoxy)propanoate	Generator
2-(4-Chlorophenoxy)propionate	Generator
2-(4-Chlorophenoxy)propionic acid, (+-)-isomer	MeSH
2-(4-Chlorophenoxy)propionic acid, (R)-isomer	MeSH
2-(4-Chlorophenoxy)propionic acid, (S)-isomer	MeSH
2-(4-Chlorophenoxy)propionic acid, potassium salt	MeSH
2-p-CPP	MeSH

Chemical Formula

C₉H₉ClO₃

Average Molecular Weight

200.62

Monoisotopic Molecular Weight

200.0240218

IUPAC Name

2-(4-chlorophenoxy)propanoic acid

Traditional Name

C9H9ClO3

CAS Registry Number

Not Available

SMILES

CC(OC1=CC=C(Cl)C=C1)C(O)=O

InChI Identifier

InChI=1S/C9H9ClO3/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H,11,12)

InChI Key

DKHJWWRYTONYHB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-phenoxypropionic acids. These are aromatic compounds hat contain a phenol ether attached to the C2-atom of a phenylpropionic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

2-phenoxypropionic acids

Direct Parent

2-phenoxypropionic acids

Alternative Parents

Substituents

2-phenoxypropionic acid
Phenoxyacetate
Phenoxy compound
Phenol ether
Alkyl aryl ether
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic oxide
Organochloride
Hydrocarbon derivative
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:34603 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.33 g/L	ALOGPS
logP	2.67	ALOGPS
logP	2.47	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.27	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	47.9 m³·mol⁻¹	ChemAxon
Polarizability	18.84 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0244931

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17662

KEGG Compound ID

C13701

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(4-Chlorophenoxy)propionic acid (CFc000224467)

MOL for CFc000224467 (2-(4-Chlorophenoxy)propionic acid)

3D MOL for CFc000224467 (2-(4-Chlorophenoxy)propionic acid)

3D SDF for CFc000224467 (2-(4-Chlorophenoxy)propionic acid)

3D-SDF for CFc000224467 (2-(4-Chlorophenoxy)propionic acid)

PDB for CFc000224467 (2-(4-Chlorophenoxy)propionic acid)

3D PDB for CFc000224467 (2-(4-Chlorophenoxy)propionic acid)

SMILES for CFc000224467 (2-(4-Chlorophenoxy)propionic acid)

INCHI for CFc000224467 (2-(4-Chlorophenoxy)propionic acid)

Structure for CFc000224467 (2-(4-Chlorophenoxy)propionic acid)

3D Structure for CFc000224467 (2-(4-Chlorophenoxy)propionic acid)